Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Ni', 'Zr'] Prototype label? A2B_cF24_227_c_b Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 7.245e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_634578115009_002-and-MO_959249795837_003-1711748637-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Zr'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.245, 0, 0], [0, 7.245, 0], [0, 0, 7.245]] ========================================= E L A S T I C C O N S T A N T C A L C U L A T I O N S Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. 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Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Raw elastic constants [ASE units]: [[14.05509 8.16495 8.16495 -0. 0.00001 -0. ] [ 8.16495 14.0551 8.16495 -0.00002 -0. -0. ] [ 8.16495 8.16495 14.05509 0. -0. 0.00002] [-0. -0.00002 0. 3.93766 0.00001 -0.00001] [ 0.00001 -0. -0. 0.00001 3.93765 -0. ] [-0. -0. 0.00002 -0.00001 -0. 3.93765]] 95%% Error estimate [ASE units]: [[0.00009 0.00012 0.00011 0.00005 0.00018 0. ] [0.00012 0.0001 0.00012 0.00007 0.00004 0.00002] [0.00011 0.00012 0.00009 0.00009 0.00004 0.00002] [0.00005 0.00007 0.00009 0.00002 0.00003 0.00003] [0.00018 0.00004 0.00004 0.00003 0.00002 0.00001] [0. 0.00002 0.00002 0.00003 0.00001 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000023 R E S U L T S Elastic constants [GPa]: [[2251.87436 1308.16965 1308.16957 -0.0006 0.00142 -0.00002] [1308.16965 2251.87533 1308.16969 -0.00358 -0.00061 -0.00033] [1308.16957 1308.16969 2251.87372 0.00019 -0.00028 0.00361] [ -0.0006 -0.00358 0.00019 630.88195 0.00131 -0.00204] [ 0.00142 -0.00061 -0.00028 0.00131 630.88175 -0.00015] [ -0.00002 -0.00033 0.00361 -0.00204 -0.00015 630.8815 ]] 95 %% Error estimate [GPa]: [[0.01472 0.01861 0.01792 0.00727 0.02951 0.00022] [0.01861 0.01584 0.01846 0.01121 0.00704 0.0039 ] [0.01792 0.01846 0.01438 0.01488 0.0071 0.0036 ] [0.00727 0.01121 0.01488 0.00273 0.00511 0.005 ] [0.02951 0.00704 0.0071 0.00511 0.00244 0.00207] [0.00022 0.0039 0.0036 0.005 0.00207 0.00112]] Maximum deviation from material symmetry [GPa] = 0.00361 Bulk modulus [GPa] = 1622.73791 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [2251.8743586342857, 1308.1696525711275, 630.8819472282148] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.31817 Isotropic bulk modulus [GPa] = 1622.73791 Isotropic shear modulus [GPa] = 561.68296